[Wien] PBE+D2/PBE

[tran at theochem.tuwien.ac.at]

If there is no results from experiment or supposedly accurate methods,
then it may be difficult to say which structural phase is the
most stable. We can only guess if for several other compounds of
the same type as yours, the stable phase is always the same.


On Saturday 2019-05-18 21:21, Hamza Bouafia wrote:

>Date: Sat, 18 May 2019 21:21:42
>From: Hamza Bouafia <hamza.bfa at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] PBE+D2/PBE
>
>Dear Pr. F. Tran
>Thank you very much for your reply
>
>We have studied a given compound in several structural phases; with PBE we found that it is stable in p42/mnm so another work that used PBE+D2 found that it is
>stable in p63/mmc.
>how can we know which of the two methods is more accurate if there are no experimental results for comparison?
>
>Le sam. 18 mai 2019 à 21:03, <tran at theochem.tuwien.ac.at> a écrit :
>      Hi,
>
>      Yes PBE+D2 is available in WIEN2k. How to use it is explained in
>      sections 4.5.12 and 7.2.2 of the user's guide.
>
>      F. Tran
>
>      On Saturday 2019-05-18 20:34, Hamza Bouafia wrote:
>
>      >Date: Sat, 18 May 2019 20:34:14
>      >From: Hamza Bouafia <hamza.bfa at gmail.com>
>      >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>      >To: wien at zeus.theochem.tuwien.ac.at
>      >Subject: [Wien] PBE+D2/PBE
>      >
>      >Dear Pr. P Blaha and WIEN2k users;
>      >
>      >Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code?
>      >
>      >I studied many structural phases of a given compound with GGA-PBE and i have found results that  are inconsistent with those of another paper that
>      used PBE+D2.
>      >how to know which method is the right one (PBE or PBE-D2).?
>      >
>      >Thank you in advance
>      >
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>